GENERAL INFO

Title: 000087818
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57111
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 28 N 2 O 5 S 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1622.92365547 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4392 -2.5108 1.7099 4.5887

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.1469 -170.3017 -168.0656 -6.6836 10.0683 0.4948

JOB |

Energies

Energy Value Units
SCF Done: -1622.92367290 Eh
Zero-point correction 0.448273 Eh
Thermal correction to Energy 0.478663 Eh
Thermal correction to Enthalpy 0.479608 Eh
Thermal correction to Gibbs Free Energy 0.381506 Eh
Sum of electronic and zero-point Energies -1622.475399 Eh
Sum of electronic and thermal Energies -1622.445010 Eh
Sum of electronic and thermal Enthalpies -1622.444065 Eh
Sum of electronic and thermal Free Energies -1622.542167 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4452 -4.0556 -1.5864 4.5884

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.7491 -174.2596 -168.0355 1.6173 8.3965 -6.5124

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